(1c3ce98a) · Commits · 郑智淋 / lammps

src/fix_ave_histo.cpp

+47 −9

Original line number	Diff line number	Diff line
		@@ -96,10 +96,10 @@ FixAveHisto::FixAveHisto(LAMMPS lmp, int narg, char *arg) :

		// parse values until one isn't recognized

		which = new int[nvalues];
		argindex = new int[nvalues];
		ids = new char*[nvalues];
		value2index = new int[nvalues];
		which = new int[narg-9];
		argindex = new int[narg-9];
		ids = new char*[narg-9];
		value2index = new int[narg-9];
		nvalues = 0;

		iarg = 9;
		@@ -179,7 +179,8 @@ FixAveHisto::FixAveHisto(LAMMPS lmp, int narg, char *arg) :

		int kindflag;
		for (int i = 0; i < nvalues; i++) {
		if (which[i] == COMPUTE) {
		if (which[i] == X \|\| which[i] == V \|\| which[i] == F) kindflag = PERATOM;
		else if (which[i] == COMPUTE) {
		Compute *compute = modify->compute[modify->find_compute(ids[0])];
		if (compute->scalar_flag \|\| compute->vector_flag \|\| compute->array_flag)
		kindflag = GLOBAL;
		@@ -368,8 +369,17 @@ FixAveHisto::FixAveHisto(LAMMPS lmp, int narg, char *arg) :
		bin_total = new double[nbins];
		bin_all = new double[nbins];
		coord = new double[nbins];

		stats_list = NULL;
		bin_list = NULL;
		vector = NULL;
		maxatom = 0;
		if (ave == WINDOW) {
		stats_list = memory->create_2d_double_array(nwindow,4,
		"ave/histo:stats_list");
		bin_list = memory->create_2d_double_array(nwindow,nbins,
		"ave/histo:bin_list");
		}

		// initializations
		// set coord to bin centers
		@@ -432,6 +442,8 @@ FixAveHisto::~FixAveHisto()
		delete [] bin_total;
		delete [] bin_all;
		delete [] coord;
		memory->destroy_2d_double_array(stats_list);
		memory->destroy_2d_double_array(bin_list);
		memory->sfree(vector);
		}

		@@ -512,11 +524,11 @@ void FixAveHisto::end_of_step()

		// atom attributes

		if (which[m] == X)
		if (which[i] == X)
		bin_atoms(&atom->x[0][j],3);
		else if (which[m] == V)
		else if (which[i] == V)
		bin_atoms(&atom->v[0][j],3);
		else if (which[m] == F)
		else if (which[i] == F)
		bin_atoms(&atom->f[0][j],3);

		// invoke compute if not previously invoked
		@@ -617,7 +629,7 @@ void FixAveHisto::end_of_step()
		memory->sfree(vector);
		maxatom = atom->nmax;
		vector = (double ) memory->smalloc(maxatomsizeof(double),
		"fix_ave/histo:vector");
		"ave/histo:vector");
		}
		input->variable->compute_atom(m,igroup,vector,1,0);
		bin_atoms(vector,1);
		@@ -673,6 +685,25 @@ void FixAveHisto::end_of_step()
		for (i = 0; i < nbins; i++) bin_total[i] += bin[i];

		} else if (ave == WINDOW) {
		stats_total[0] += stats[0];
		if (window_limit) stats_total[0] -= stats_list[iwindow][0];
		stats_list[iwindow][0] = stats[0];
		stats_total[1] += stats[1];
		if (window_limit) stats_total[1] -= stats_list[iwindow][1];
		stats_list[iwindow][1] = stats[1];

		if (window_limit) m = nwindow;
		else m = iwindow+1;

		stats_list[iwindow][2] = stats[2];
		stats_total[2] = stats_list[0][2];
		for (i = 1; i < m; i++)
		stats_total[2] = MIN(stats_total[2],stats_list[i][2]);
		stats_list[iwindow][3] = stats[3];
		stats_total[3] = stats_list[0][3];
		for (i = 1; i < m; i++)
		stats_total[3] = MAX(stats_total[3],stats_list[i][3]);

		for (i = 0; i < nbins; i++) {
		bin_total[i] += bin[i];
		if (window_limit) bin_total[i] -= bin_list[iwindow][i];
		@@ -820,8 +851,15 @@ void FixAveHisto::options(int narg, char **arg)
		if (iarg+2 > narg) error->all("Illegal fix ave/histo command");
		if (strcmp(arg[iarg+1],"one") == 0) ave = ONE;
		else if (strcmp(arg[iarg+1],"running") == 0) ave = RUNNING;
		else if (strcmp(arg[iarg+1],"window") == 0) ave = WINDOW;
		else error->all("Illegal fix ave/histo command");
		if (ave == WINDOW) {
		if (iarg+3 > narg) error->all("Illegal fix ave/histo command");
		nwindow = atoi(arg[iarg+2]);
		if (nwindow <= 0) error->all("Illegal fix ave/histo command");
		}
		iarg += 2;
		if (ave == WINDOW) iarg++;
		} else if (strcmp(arg[iarg],"start") == 0) {
		if (iarg+2 > narg) error->all("Illegal fix ave/histo command");
		startstep = atoi(arg[iarg+1]);

src/fix_ave_histo.h

+1 −0

Original line number	Diff line number	Diff line
		@@ -40,6 +40,7 @@ class FixAveHisto : public Fix {
		int kind,beyond;

		double stats[4],stats_total[4],stats_all[4];
		double **stats_list;

		int nbins;
		double bin,bin_total,*bin_all;

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